(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one

C16H18F3N3O2 — CID 167173521

IUPAC(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)C[C@@H]2C1
InChIInChI=1S/C16H18F3N3O2/c1-2-3-14(24)21-4-5-22-11(9-21)7-13(23)12-6-10(16(17,18)19)8-20-15(12)22/h6,8,11H,2-5,7,9H2,1H3/t11-/m1/s1
InChIKeyZWOCYXGNVIXPMJ-LLVKDONJSA-N
MW341.33 g/mol
LogP2.50
Rot. Bonds2

About (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one

(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one (PubChem CID 167173521) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one.

Molecular Properties

Compound Name(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
PubChem CID167173521
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)C[C@@H]2C1
InChIInChI=1S/C16H18F3N3O2/c1-2-3-14(24)21-4-5-22-11(9-21)7-13(23)12-6-10(16(17,18)19)8-20-15(12)22/h6,8,11H,2-5,7,9H2,1H3/t11-/m1/s1
InChIKeyZWOCYXGNVIXPMJ-LLVKDONJSA-N
XLogP2.50
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one
CID 167173380
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173429
1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173912
8-[3-[[(2R)-azetidin-2-yl]methoxy]-2-hydroxypropanoyl]-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167172963
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173502
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
9-methyl-13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 172675589
13-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)diazinan-4-yl]amino]propoxy]propanoyl]-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 172675588
1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
CID 167173442
3-[(2S)-2-aminopropoxy]-1-[5,5-difluoro-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-8-yl]propan-1-one
CID 167173497

Frequently Asked Questions

What is the IUPAC name of (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one?
The IUPAC name of (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one (CID 167173521) is (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one.
What is the SMILES notation for (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one?
The canonical SMILES for (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one is CCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)C[C@@H]2C1.
What is the InChIKey of (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one?
The InChIKey is ZWOCYXGNVIXPMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-2-3-14(24)21-4-5-22-11(9-21)7-13(23)12-6-10(16(17,18)19)8-20-15(12)22/h6,8,11H,2-5,7,9H2,1H3/t11-/m1/s1.
What are the key properties of (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one?
(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one has a molecular weight of 341.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one is sourced from PubChem (CID 167173521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).